28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene

C₆₄H₄₀N₆ — CID 158423386

About 28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene

28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene (PubChem CID 158423386) has the molecular formula C₆₄H₄₀N₆ and a molecular weight of 893.07 g/mol. Its IUPAC name is 28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene.

Molecular Properties

• Compound Name: 28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene
• PubChem CID: 158423386
• Molecular Formula: C₆₄H₄₀N₆
• Molecular Weight: 893.07 g/mol
• Exact Mass: 892.33
• IUPAC Name: 28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene
• SMILES: Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4[nH]c(nc5nc(nc6[nH]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)cc1
• InChI: InChI=1S/C64H40N6/c1-35-19-23-37(24-20-35)55-57-47-27-39-11-3-4-12-40(39)28-48(47)58(65-57)56(38-25-21-36(2)22-26-38)60-50-30-42-14-6-8-16-44(42)32-52(50)62(67-60)69-64-54-34-46-18-10-9-17-45(46)33-53(54)63(70-64)68-61-51-31-43-15-7-5-13-41(43)29-49(51)59(55)66-61/h3-34H,1-2H3,(H2,66,67,68,69,70)
• InChIKey: IPBZOEKCVLNAPW-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.07
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene?

The IUPAC name of 28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene (CID 158423386) is 28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene.

What is the SMILES notation for 28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene?

The canonical SMILES for 28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4[nH]c(nc5nc(nc6[nH]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)cc1.

What is the InChIKey of 28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene?

The InChIKey is IPBZOEKCVLNAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N6/c1-35-19-23-37(24-20-35)55-57-47-27-39-11-3-4-12-40(39)28-48(47)58(65-57)56(38-25-21-36(2)22-26-38)60-50-30-42-14-6-8-16-44(42)32-52(50)62(67-60)69-64-54-34-46-18-10-9-17-45(46)33-53(54)63(70-64)68-61-51-31-43-15-7-5-13-41(43)29-49(51)59(55)66-61/h3-34H,1-2H3,(H2,66,67,68,69,70).

What are the key properties of 28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene?

28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene has a molecular weight of 893.07 g/mol, XLogP of 16.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene is sourced from PubChem (CID 158423386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158423386 — identifiers, structure, computed properties (public domain)

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